GENERAL INFO

Title: 000075131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -933.651075590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9976 -0.0544 6.5062 8.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6730 -78.9835 -77.6205 -0.1296 18.9714 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -933.651075503 Eh
Zero-point correction 0.162352 Eh
Thermal correction to Energy 0.174452 Eh
Thermal correction to Enthalpy 0.175396 Eh
Thermal correction to Gibbs Free Energy 0.122775 Eh
Sum of electronic and zero-point Energies -933.488723 Eh
Sum of electronic and thermal Energies -933.476624 Eh
Sum of electronic and thermal Enthalpies -933.475680 Eh
Sum of electronic and thermal Free Energies -933.528300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0170 -0.0110 6.4915 8.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2103 -78.9832 -77.4368 -0.0155 17.2866 0.0059

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